Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications

Kolesov, GrigoryGrånäs, OscarHoyt, RobertVinichenko, DmitryKaxiras, Efthimios2019-09-202016Kolesov, Grigory, Oscar Grånäs, Robert Hoyt, Dmitry Vinichenko, and Efthimios Kaxiras. 2015. “Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications.” Journal of Chemical Theory and Computation 12 (2): 466–76. https://doi.org/10.1021/acs.jctc.5b00969.1549-96181549-9626http://nrs.harvard.edu/urn-3:HUL.InstRepos:41384036en-USReal-Time TD-DFT with Classical Ion Dynamics: Methodology and ApplicationsJournal Article2019-09-2010.1021/acs.jctc.5b00969